N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C28H15ClF7N3O3 — CID 176619115

IUPACN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc(=O)n(C(F)F)c2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H15ClF7N3O3/c29-20-3-2-16(30)10-18(20)24-23-19(26(42)38-24)7-13(12-1-4-22(40)39(11-12)27(32)33)8-21(23)37-25(41)14-5-15(28(34,35)36)9-17(31)6-14/h1-11,24,27H,(H,37,41)(H,38,42)/t24-/m1/s1
InChIKeyPWGSOZVQXRPOTF-XMMPIXPASA-N
MW609.89 g/mol
LogP6.95
Rot. Bonds5

About N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619115) has the molecular formula C28H15ClF7N3O3 and a molecular weight of 609.89 g/mol. Its IUPAC name is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619115
Molecular FormulaC28H15ClF7N3O3
Molecular Weight609.89 g/mol
Exact Mass609.07
IUPAC NameN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc(=O)n(C(F)F)c2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H15ClF7N3O3/c29-20-3-2-16(30)10-18(20)24-23-19(26(42)38-24)7-13(12-1-4-22(40)39(11-12)27(32)33)8-21(23)37-25(41)14-5-15(28(34,35)36)9-17(31)6-14/h1-11,24,27H,(H,37,41)(H,38,42)/t24-/m1/s1
InChIKeyPWGSOZVQXRPOTF-XMMPIXPASA-N
XLogP6.95
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.89
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619115) is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2ccc(=O)n(C(F)F)c2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is PWGSOZVQXRPOTF-XMMPIXPASA-N. The full InChI is InChI=1S/C28H15ClF7N3O3/c29-20-3-2-16(30)10-18(20)24-23-19(26(42)38-24)7-13(12-1-4-22(40)39(11-12)27(32)33)8-21(23)37-25(41)14-5-15(28(34,35)36)9-17(31)6-14/h1-11,24,27H,(H,37,41)(H,38,42)/t24-/m1/s1.
What are the key properties of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 609.89 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).